Ligand profile

ZINC173252

Virtual-screening candidate from ZINC.

Bound to: KP13_05500 — putative multidrug resistance transporter

Via homolog UniProt A0R5K5 Formula C₁₂H₇BrN₂O
Tanimoto 0.69
Mol. weight 275.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC173252
UniProt (similar protein)
A0R5K5
Tanimoto
0.692
Target protein
KP13_05500

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.11 Da
LogP (Crippen) 2.61
H-bond donors 0
H-bond acceptors 3
TPSA 34.37 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₇BrN₂O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 34.4
  • −1 ≤ LogP ≤ 5 2.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.1
  • LogP ≤ 5 2.61
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 34.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2ccc(Br)cc2nc2ccccn12
InChI 
InChI=1S/C12H7BrN2O/c13-8-4-5-9-10(7-8)14-11-3-1-2-6-15(11)12(9)16/h1-7H
InChIKey 
WIQQVEYYPUUXGN-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL4171005
Homolog
A0R5K5

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05500.

ChEMBL 10

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)